GENERAL INFO
| Title: | Silafluofen_CONF245_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415686 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C25H29FO2Si |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | C7 | 1.878717 |
| Si1 | C8 | 1.884749 |
| Si1 | C9 | 1.885028 |
| Si1 | C5 | 1.890320 |
| F2 | C21 | 1.335806 |
| O3 | C16 | 1.347352 |
| O3 | C22 | 1.412128 |
| O4 | C19 | 1.355720 |
| O4 | C24 | 1.366037 |
| C5 | H30 | 1.095578 |
| C5 | H31 | 1.096330 |
| C5 | C6 | 1.526487 |
| C6 | C10 | 1.534384 |
| C6 | H33 | 1.094167 |
| C6 | H32 | 1.094204 |
| C7 | C11 | 1.400384 |
| C7 | C12 | 1.390422 |
| C8 | H35 | 1.091287 |
| C8 | H36 | 1.090668 |
| C8 | H34 | 1.091442 |
| C9 | H39 | 1.091056 |
| C9 | H38 | 1.091143 |
| C9 | H37 | 1.091230 |
| C10 | H41 | 1.093298 |
| C10 | C13 | 1.502916 |
| C10 | H40 | 1.093382 |
| C11 | H42 | 1.084998 |
| C11 | C14 | 1.379967 |
| C12 | C15 | 1.390575 |
| C12 | H43 | 1.083746 |
| C13 | C17 | 1.392777 |
| C13 | C18 | 1.389321 |
| C14 | C16 | 1.396199 |
| C14 | H44 | 1.083090 |
| C15 | H45 | 1.081477 |
| C15 | C16 | 1.389821 |
| C17 | H46 | 1.083761 |
| C17 | C19 | 1.387155 |
| C18 | C20 | 1.387849 |
| C18 | H47 | 1.082441 |
| C19 | C21 | 1.391647 |
| C20 | H48 | 1.081853 |
| C20 | C21 | 1.376870 |
| C22 | C23 | 1.510891 |
| C22 | H50 | 1.096738 |
| C22 | H49 | 1.096677 |
| C23 | H51 | 1.089214 |
| C23 | H53 | 1.089628 |
| C23 | H52 | 1.089835 |
| C24 | C26 | 1.387266 |
| C24 | C25 | 1.389279 |
| C25 | C27 | 1.386294 |
| C25 | H54 | 1.082777 |
| C26 | H55 | 1.081962 |
| C26 | C28 | 1.386205 |
| C27 | C29 | 1.387648 |
| C27 | H56 | 1.081576 |
| C28 | C29 | 1.386687 |
| C28 | H57 | 1.082219 |
| C29 | H58 | 1.081766 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.05092426 | Eh |
| Nuclear Repulsion | 2884.28877111 | Eh |
| Electronic Energy | -4394.33969537 | Eh |
| One Electron Energy | -7797.78500409 | Eh |
| Two Electron Energy | 3403.44530872 | Eh |
| Potential Energy | -3013.99301934 | Eh |
| Kinetic Energy | 1503.94209508 | Eh |
| Virial Ratio | 2.00406188 | |
| Dispersion correction | -0.030600038 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.64681 | 15.26421 | -0.38260 |
| y | 32.03185 | -30.62450 | 1.40735 |
| z | -2.92549 | 2.33275 | -0.59274 |
| μ [Debye] | 4.00151 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05092426 | Eh |
| Final Single Point Energy | -1510.0815243 | |
| Nuclear Repulsion | 2884.28877111 | Eh |
| Dispersion correction | -0.030600038 | Eh |
Report data
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